Effect of heteroatom incorporation on electronic communication in metal chalcogenide nanoclusters

Year: 2025

Type: article

Abstract: = 0-6) NCs towards fragmentation using collision energy-resolved collision-induced dissociation (CID) experiments. We observe that the ligand binding energy gradually decreases until four Fe atoms are incorporated into the cluster core and then gradually increases until all the Co atoms are replaced with Fe. This experimental trend was compared with the results of density functional theory (DFT) calculations, which indicate drastic differences in the electronic communication between Co and Fe atoms in the TM core. By understanding the effect of heteroatom incorporation on ligand binding energy to the NC core, our work provides important insights into the effect of atom-by-atom substitution on the functional properties of tunable nanostructures.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d5cp00946d

Authors: Shana Havenridge, Xilai Li, Julia Laskin, Cong Liu

Institutions: Argonne National Laboratory, Purdue University West Lafayette

Language: English

Topic: Quantum Dots Synthesis And Properties

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Funders: U.S. Department of Energy, National Energy Research Scientific Computing Center, Office of Science, Basic Energy Sciences, Air Force Office of Scientific Research, Argonne National Laboratory

OpenAlex ID: W4410765723